Materials Data on CdHg2SO6 by Materials Project

doi:10.17188/1271722

Title: Materials Data on CdHg2SO6 by Materials Project

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Abstract

Hg2CdSO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.04 Å) and one longer (2.07 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.08 Å) Hg–O bond lengths. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent SO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.49 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded to two Hg2+ and two equivalent Cd2+ atomsmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-560904

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; CdHg2SO6; Cd-Hg-O-S

OSTI Identifier:: 1271722

DOI:: https://doi.org/10.17188/1271722

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                    The Materials Project. Materials Data on CdHg2SO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271722.

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                    The Materials Project. Materials Data on CdHg2SO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271722

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                    The Materials Project. 2020.  
"Materials Data on CdHg2SO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271722.  https://www.osti.gov/servlets/purl/1271722. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1271722,

  title        = {Materials Data on CdHg2SO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg2CdSO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.04 Å) and one longer (2.07 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.08 Å) Hg–O bond lengths. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent SO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.49 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form edge-sharing OCd2Hg2 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Hg2+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom.},

  doi          = {10.17188/1271722},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1271722

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